Project mentor :- Dr.
Divya
Srivastava
SandŁiya Singh
2016MSPH007
M .Sc. Physic s,
Department of Physics,
Central University of Rajasthan
C O NTKL TS
• History .
• Backg ound.
• Fund amen tals oí D ^T
• Wo king of DFT.
• Example
• Hol enberg- John theorems.
• Energy func|onal
• Kohn— sham scheme
• Doing DFT calcula ion (practical
aspect)
HISTORY
• " › ›. IN RODUCTIO N OF *HE *HOMAS FERM 1
MODEL
• ‹". ‘ HOH EN BERG—KOH N PAPER PROVING EXISTE
NCE OF
EXACT DFT
• î : KO HN-SHA M SC HEM E INTROD UCE D
ìJ. J: NOBELPRIZEAXARDEDTOVVALTER KOHNIN
CHEM ISTRY FOR DEVELOPMENT OF DFT.
solving many body Schrödinger equation
Ap plica tio ns of DFT.
DENSITY THEORY
• DFT is a compu tatio na1 qu anturn mech anical mode
lli ng
method used in physics chemistry &ma
terial scie me to
body
systems
• Using this th eo y t he p oper ties of many- elec tron
syste
ca m dete mined by u sing FUNCAIO NALS.
n be
• in DFT instead of considering wave function we
con siclere d de nsity functi o nal .
DFï : work in te ms of density
WORKING OF DFT
problem we can solve
schrodinger eq via tion
sta Ie p ro p
erties
We s h all use the
elect ron de nsi Ho be rg —koh
hen rh neo rem
a func t io n al
• Find the ground state for a coIlectio n of ato ms by
soIving
So here we h‹Ive a brinch of nuclei & b uJch oI electron whicl
make s the compliea ted equation to solve İet s try to a
tlea s t a biI sii pİe
• If the firs t thi ng we do appiy B 0 a pproxima t on
• Ti a r me ans the clynan ics of a tom ic nuciei are sepa ra
& eie c\ ro ted
the eie ctron c Ham i ton an cons sts of I
hre e parts
Deusit frincI ionaI I heor\
\
t hat re duce to 3Ndi we nsional tO 3 spa t ia I d i we nsion So
eiec t rOn is onIy 3 dimension aI.
density
Now make a no ther app ox
ima tion
Cons ider tl e ] th eie ctro is tre ateel as a poi nt cha rge uJ tl
e fieid of ae iii e1ec t re n s t h i5 s +m p1+be s
t h e oth
we deI ne the eic ctron dcn ity in of the inń vid ial elcc tron
ter nJ wave
Dased on two fu cclan e Stat the orems
W : The exte naI p o tenI iaİ or the g ound sta
te ene gy
Eca Øue %unfo alMeeruo de›ih
E=E n r)]
Ü The eie ctron densi ty tha t m n mize s
oł I iJe Ove rall the energy
funct ionaI is th e trrie gro und s ta te r Ie ct
roi den
sity
• Two ele ctro ns noI oni\ i ntera c ts v iu I hei r elnet ro ic c
hurge , buI
a iso by the r sp ns & m ut uat rep ilsion & a tt ac tion .
• Exert a nge co-reluti on fun ct ional is an app rox i mat ioi
t ha I takes
• E ne rgy fu nct iOna I co nsis ts of two pa r Is one is k I ow n & r
nk
U now
to ni‹hee hagero
œćnonìncnon
on i hree spat iat va in b1e Ç ți} & t is non i
• terac ting sys tern
Oh e FIair iIto nia n Łor si nglo elec I ron
syste m
Step 4
.• If diffe rent , th en process begi nsfro m
starting
with new n(r).
• If identic aI theo true grou nd state de usity
is ined .
obta
TF
T